6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one

C62H82N4O6 — CID 165034320

IUPAC6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/2C13H17NO.C12H17NO.C12H15NO.C12H16O2/c2*1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-8(2)11-7-9-5-3-4-6-10(9)12(14)13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h2*4-5,8H,6-7H2,1-3H3,(H,14,15);4-5,8,13H,6-7H2,1-3H3;3-6,8,11H,7H2,1-2H3,(H,13,14);4-5,8H,6-7H2,1-3H3
InChIKeyNDKJODCJLOXLRJ-UHFFFAOYSA-N
MW979.36 g/mol
LogP12.08
Rot. Bonds1

About 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one

6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 165034320) has the molecular formula C62H82N4O6 and a molecular weight of 979.36 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID165034320
Molecular FormulaC62H82N4O6
Molecular Weight979.36 g/mol
Exact Mass978.62
IUPAC Name6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/2C13H17NO.C12H17NO.C12H15NO.C12H16O2/c2*1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-8(2)11-7-9-5-3-4-6-10(9)12(14)13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h2*4-5,8H,6-7H2,1-3H3,(H,14,15);4-5,8,13H,6-7H2,1-3H3;3-6,8,11H,7H2,1-2H3,(H,13,14);4-5,8H,6-7H2,1-3H3
InChIKeyNDKJODCJLOXLRJ-UHFFFAOYSA-N
XLogP12.08
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.36
LogP ≤ 512.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[(2-hydroxyethylamino)methyl]phenyl]methanone
CID 164613785
methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate
CID 45487542
methyl 4-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate
CID 45487548
3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzamide
CID 45487549
3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 45487550
N-(2-Ethoxyphenyl)-2,3-dimethoxy-5-oxo-7,8,12B,13-tetrahydro-5H-6-azatetraphene-13-carboxamide
CID 15995827
10,11-Dimethoxy-N-(2-methoxy-5-methylphenyl)-5-oxo-7,8,12B,13-tetrahydro-5H-6-azatetraphene-13-carboxamide
CID 22430159
N-[[4-[[2-(6-aminohexanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]carbamoyl]phenyl]methyl]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-7-carboxamide
CID 169784385
methane;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 157668701
2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 158030901
2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;methane;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 158099989
2,2-dimethyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;2-methyl-6-(2-methylpropyl)-4H-1,4-benzoxazin-3-one;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-2H-isoquinolin-1-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 158167445

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one (CID 165034320) is 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)CCNC2=O.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)C1Cc2ccccc2C(=O)N1.
What is the InChIKey of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is NDKJODCJLOXLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17NO.C12H17NO.C12H15NO.C12H16O2/c2*1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-8(2)11-7-9-5-3-4-6-10(9)12(14)13-11;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10/h2*4-5,8H,6-7H2,1-3H3,(H,14,15);4-5,8,13H,6-7H2,1-3H3;3-6,8,11H,7H2,1-2H3,(H,13,14);4-5,8H,6-7H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one?
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 979.36 g/mol, XLogP of 12.08, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;bis(6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one);3-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 165034320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).